==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 25-APR-08 3CXV . COMPND 2 MOLECULE: CYTOCHROME P450 121; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR D.LEYS . 394 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16967.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 267 67.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 1.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 30 7.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 17 4.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 52 13.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 148 37.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 1 1 1 2 1 2 2 0 0 1 0 0 0 0 1 2 0 0 0 0 0 0 0 0 0 0 1 RESIDUES PER ALPHA HELIX . 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 3 3 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 3 A A 0 0 158 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 132.5 13.4 -9.6 13.5 2 4 A T - 0 0 140 1,-0.0 2,-0.1 3,-0.0 3,-0.1 -0.851 360.0-108.1-117.5 158.2 11.2 -6.5 13.9 3 5 A V - 0 0 105 -2,-0.3 3,-0.1 1,-0.1 30,-0.0 -0.393 47.5 -79.5 -79.4 160.3 8.9 -5.0 11.4 4 6 A L - 0 0 43 1,-0.1 29,-0.2 -2,-0.1 -1,-0.1 -0.366 66.6 -85.4 -54.1 134.8 9.5 -1.7 9.6 5 7 A L - 0 0 59 26,-0.3 28,-2.2 27,-0.1 2,-0.3 -0.198 51.5-139.1 -49.1 125.7 8.6 1.3 12.0 6 8 A E B -a 33 0A 122 26,-0.2 28,-0.2 -3,-0.1 -1,-0.1 -0.674 17.4-110.3 -93.2 143.7 4.9 2.0 11.8 7 9 A V S S+ 0 0 16 26,-2.4 28,-0.2 -2,-0.3 2,-0.1 -0.930 86.3 44.7-118.8 151.9 3.2 5.4 11.7 8 10 A P - 0 0 63 0, 0.0 3,-0.1 0, 0.0 272,-0.1 0.556 66.3-159.6 -77.4 162.9 1.5 7.0 13.4 9 11 A F - 0 0 56 1,-0.3 2,-0.3 -2,-0.1 -3,-0.1 0.873 69.1 -8.1 -76.4 -41.6 3.4 6.6 16.7 10 12 A S - 0 0 44 269,-0.2 -1,-0.3 2,-0.1 370,-0.0 -0.951 45.1-145.9-159.0 140.2 0.6 7.5 19.1 11 13 A A + 0 0 27 -2,-0.3 2,-0.3 -3,-0.1 375,-0.2 0.451 67.5 116.6 -81.9 -5.7 -2.8 9.0 19.0 12 14 A R - 0 0 63 1,-0.1 3,-0.2 366,-0.1 -2,-0.1 -0.515 43.8-172.9 -70.4 130.0 -2.2 10.8 22.3 13 15 A G S S+ 0 0 5 -2,-0.3 263,-0.4 1,-0.1 -1,-0.1 0.260 71.2 72.0-107.3 9.9 -2.3 14.6 21.8 14 16 A D S S+ 0 0 38 1,-0.2 2,-0.3 261,-0.1 -1,-0.1 0.504 104.9 24.3-102.0 -8.9 -1.2 15.7 25.2 15 17 A R S S- 0 0 91 -3,-0.2 -1,-0.2 261,-0.1 -3,-0.0 -0.988 72.9-123.4-154.5 144.7 2.4 14.6 24.9 16 18 A I - 0 0 45 -2,-0.3 2,-0.1 -3,-0.1 -3,-0.1 -0.775 40.4-108.9 -86.3 135.8 5.0 14.1 22.2 17 19 A P >> - 0 0 33 0, 0.0 3,-1.8 0, 0.0 4,-0.6 -0.415 16.5-128.7 -62.9 140.9 6.6 10.6 22.2 18 20 A D H 3> S+ 0 0 147 1,-0.3 4,-1.3 2,-0.2 3,-0.4 0.782 106.0 73.2 -54.5 -29.4 10.2 10.5 23.2 19 21 A A H 3> S+ 0 0 52 1,-0.2 4,-2.3 2,-0.2 -1,-0.3 0.754 83.7 64.5 -57.0 -30.4 10.7 8.6 20.0 20 22 A V H <> S+ 0 0 1 -3,-1.8 4,-2.6 1,-0.2 -1,-0.2 0.944 103.5 45.3 -63.5 -47.0 10.3 11.7 17.8 21 23 A A H X S+ 0 0 47 -4,-0.6 4,-2.1 -3,-0.4 -1,-0.2 0.865 112.3 52.7 -65.9 -34.7 13.4 13.4 19.2 22 24 A E H X S+ 0 0 81 -4,-1.3 4,-2.6 2,-0.2 5,-0.2 0.914 111.8 45.4 -64.5 -43.4 15.4 10.2 18.8 23 25 A L H X S+ 0 0 21 -4,-2.3 4,-3.3 2,-0.2 -2,-0.2 0.908 111.4 52.2 -63.0 -47.0 14.4 9.8 15.2 24 26 A R H < S+ 0 0 20 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.912 115.1 42.1 -59.7 -43.1 15.1 13.4 14.5 25 27 A T H < S+ 0 0 125 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.921 126.1 31.8 -68.0 -45.1 18.6 13.1 15.9 26 28 A R H < S- 0 0 83 -4,-2.6 -2,-0.2 1,-0.2 -3,-0.2 0.865 139.5 -0.0 -84.0 -40.9 19.4 9.7 14.4 27 29 A E < - 0 0 87 -4,-3.3 -1,-0.2 -5,-0.2 -2,-0.2 -0.550 57.0-178.0-158.9 73.4 17.5 9.7 11.1 28 30 A P S S+ 0 0 37 0, 0.0 16,-2.5 0, 0.0 17,-0.6 0.565 86.7 38.7 -67.7 -8.1 15.5 12.8 10.3 29 31 A I E S+ B 0 43A 7 14,-0.2 2,-0.3 -6,-0.1 14,-0.2 -0.940 84.5 151.4-132.6 121.6 14.3 11.2 7.1 30 32 A R E - B 0 42A 55 12,-2.0 12,-3.2 -2,-0.4 2,-0.2 -0.992 45.8 -95.5-149.8 155.0 13.6 7.5 7.4 31 33 A K E + B 0 41A 29 -2,-0.3 -26,-0.3 10,-0.2 2,-0.3 -0.457 44.1 167.6 -75.3 139.7 11.5 4.8 6.0 32 34 A V E - B 0 40A 0 8,-2.7 8,-2.3 -2,-0.2 2,-0.4 -0.892 32.2-119.7-140.9 166.8 8.2 3.9 7.7 33 35 A R E -aB 6 39A 86 -28,-2.2 -26,-2.4 -2,-0.3 6,-0.2 -0.961 26.2-146.0-112.5 132.4 5.1 1.8 7.0 34 36 A T > - 0 0 6 4,-2.8 3,-2.1 -2,-0.4 38,-0.1 -0.341 35.3 -93.1 -89.8 173.7 1.7 3.5 6.9 35 37 A I T 3 S+ 0 0 57 36,-0.6 135,-0.1 1,-0.3 37,-0.1 0.708 125.7 57.7 -62.0 -21.0 -1.7 2.0 7.9 36 38 A T T 3 S- 0 0 50 35,-0.5 -1,-0.3 34,-0.5 3,-0.1 0.604 119.8-108.3 -80.6 -12.2 -2.3 0.9 4.3 37 39 A G S < S+ 0 0 37 -3,-2.1 -2,-0.1 1,-0.4 34,-0.1 0.283 76.6 136.7 93.8 -6.3 1.0 -1.2 4.3 38 40 A A - 0 0 18 32,-0.5 -4,-2.8 -5,-0.1 -1,-0.4 -0.378 54.5-122.2 -67.6 148.6 2.6 1.4 2.0 39 41 A E E +B 33 0A 102 -6,-0.2 263,-0.5 -3,-0.1 2,-0.3 -0.692 37.0 170.9 -86.9 150.2 6.2 2.5 2.6 40 42 A A E -B 32 0A 2 -8,-2.3 -8,-2.7 -2,-0.3 2,-0.6 -0.977 36.8-110.2-151.9 162.2 6.9 6.2 3.1 41 43 A W E -Bc 31 303A 39 261,-2.6 263,-3.4 -2,-0.3 2,-0.6 -0.892 28.7-153.0 -97.0 117.5 9.7 8.6 4.1 42 44 A L E -Bc 30 304A 2 -12,-3.2 -12,-2.0 -2,-0.6 2,-0.5 -0.835 8.5-160.9 -93.4 122.4 8.9 10.2 7.4 43 45 A V E +Bc 29 305A 0 261,-2.9 263,-2.5 -2,-0.6 -14,-0.2 -0.907 19.5 164.5-110.3 125.7 10.6 13.6 7.7 44 46 A S + 0 0 0 -16,-2.5 2,-0.3 -2,-0.5 -20,-0.1 0.379 40.4 89.4-132.7 3.1 11.1 15.0 11.2 45 47 A S S > S- 0 0 14 -17,-0.6 4,-2.8 1,-0.1 265,-0.3 -0.776 73.7-125.1-101.8 153.6 13.6 17.9 11.3 46 48 A Y H > S+ 0 0 23 263,-0.4 4,-2.3 -2,-0.3 5,-0.2 0.935 110.6 50.6 -58.6 -45.9 12.6 21.5 10.8 47 49 A A H > S+ 0 0 62 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.916 115.3 40.4 -60.3 -44.8 15.1 21.9 7.9 48 50 A L H > S+ 0 0 19 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.869 112.9 55.0 -77.8 -34.0 14.0 18.8 6.0 49 51 A C H X S+ 0 0 0 -4,-2.8 4,-2.5 2,-0.2 -2,-0.2 0.944 110.9 45.5 -61.0 -47.8 10.3 19.5 6.7 50 52 A T H X S+ 0 0 17 -4,-2.3 4,-2.1 -5,-0.3 -2,-0.2 0.919 110.2 55.1 -59.8 -45.3 10.6 23.0 5.2 51 53 A Q H < S+ 0 0 67 -4,-2.0 4,-0.4 -5,-0.2 -2,-0.2 0.931 111.6 43.5 -54.4 -49.0 12.6 21.7 2.2 52 54 A V H >< S+ 0 0 0 -4,-2.4 3,-1.2 1,-0.2 6,-0.3 0.937 114.2 48.6 -65.6 -46.0 9.8 19.2 1.3 53 55 A L H 3< S+ 0 0 5 -4,-2.5 287,-0.6 1,-0.2 288,-0.3 0.784 112.1 49.9 -67.6 -27.1 6.9 21.6 1.8 54 56 A E T 3< S+ 0 0 108 -4,-2.1 2,-0.6 -5,-0.2 -1,-0.2 0.414 96.2 77.5 -91.4 1.9 8.6 24.3 -0.2 55 57 A D X - 0 0 29 -3,-1.2 3,-2.4 -4,-0.4 -1,-0.1 -0.920 63.3-163.0-115.2 105.1 9.4 22.1 -3.2 56 58 A R T 3 S+ 0 0 161 -2,-0.6 -1,-0.1 1,-0.3 4,-0.1 0.648 82.8 81.5 -65.7 -13.2 6.3 21.5 -5.3 57 59 A R T 3 S+ 0 0 120 1,-0.1 230,-2.4 2,-0.1 2,-1.0 0.711 81.4 71.0 -62.3 -20.7 8.0 18.5 -6.9 58 60 A F E < S-D 286 0A 3 -3,-2.4 2,-0.4 -6,-0.3 228,-0.2 -0.886 96.0-155.3 -88.3 100.0 6.8 16.9 -3.7 59 61 A S E -D 285 0A 22 226,-2.9 226,-2.4 -2,-1.0 4,-0.4 -0.681 37.0-169.9 -95.7 132.4 3.2 17.1 -4.9 60 62 A M S > S+ 0 0 50 -2,-0.4 3,-1.6 224,-0.2 4,-0.4 0.947 94.0 53.9 -68.9 -54.4 -0.1 17.2 -2.9 61 63 A K G > S+ 0 0 131 1,-0.3 3,-1.7 2,-0.2 21,-0.1 0.877 103.9 54.8 -46.4 -47.4 -2.2 16.7 -6.1 62 64 A E G > S+ 0 0 38 1,-0.3 3,-1.9 223,-0.2 -1,-0.3 0.676 86.7 78.8 -73.7 -14.4 -0.3 13.6 -7.1 63 65 A T G < S+ 0 0 13 -3,-1.6 -1,-0.3 -4,-0.4 -2,-0.2 0.772 90.6 58.1 -59.1 -23.2 -1.0 11.8 -3.8 64 66 A A G < S+ 0 0 14 -3,-1.7 -1,-0.3 -4,-0.4 -2,-0.2 0.432 79.8 124.9 -86.1 -0.7 -4.5 11.1 -5.2 65 67 A A S X S- 0 0 43 -3,-1.9 3,-1.8 1,-0.1 -3,-0.0 -0.329 72.2-103.9 -64.6 139.0 -3.1 9.3 -8.2 66 68 A A T 3 S+ 0 0 107 1,-0.3 -1,-0.1 -2,-0.0 -2,-0.1 -0.362 106.5 18.2 -58.7 135.1 -4.4 5.7 -8.7 67 69 A G T 3 S+ 0 0 89 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.1 0.431 91.4 137.9 84.3 -1.3 -1.8 3.1 -7.7 68 70 A A < - 0 0 17 -3,-1.8 -1,-0.3 1,-0.1 2,-0.2 -0.414 67.7 -97.4 -72.0 150.3 0.2 5.6 -5.6 69 71 A P - 0 0 41 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 -0.568 52.4-145.3 -63.9 132.7 1.6 4.5 -2.2 70 72 A R - 0 0 57 -2,-0.2 -32,-0.5 1,-0.1 -34,-0.5 -0.888 31.7-159.6-115.6 137.3 -1.0 5.8 0.3 71 73 A L S S- 0 0 15 -2,-0.4 -36,-0.6 1,-0.3 -35,-0.5 0.910 88.0 -27.0 -64.4 -48.9 -0.9 7.2 3.8 72 74 A N S S- 0 0 19 -37,-0.1 -1,-0.3 -38,-0.1 98,-0.2 -0.912 83.8 -69.0-157.6 175.6 -4.6 6.4 4.0 73 75 A A - 0 0 7 96,-3.1 96,-0.4 -2,-0.3 98,-0.1 -0.525 54.2-103.1 -77.6 143.7 -7.7 6.0 1.9 74 76 A L - 0 0 53 -2,-0.2 99,-0.4 1,-0.1 -1,-0.1 -0.411 27.9-172.7 -59.0 137.7 -9.3 9.0 0.2 75 77 A T S S+ 0 0 25 97,-0.1 -1,-0.1 2,-0.1 105,-0.1 0.325 73.1 47.4-109.9 2.8 -12.4 10.2 1.9 76 78 A V S S- 0 0 40 104,-0.0 5,-0.1 1,-0.0 101,-0.1 -0.872 106.5 -75.8-130.9 163.3 -13.2 12.7 -0.9 77 79 A P >> - 0 0 31 0, 0.0 3,-1.5 0, 0.0 4,-0.6 -0.356 50.0-113.9 -57.6 144.9 -13.2 12.4 -4.7 78 80 A P G >4 S+ 0 0 67 0, 0.0 3,-1.1 0, 0.0 4,-0.4 0.835 115.6 57.6 -55.3 -35.7 -9.6 12.3 -6.0 79 81 A E G >4 S+ 0 0 107 1,-0.2 3,-1.3 2,-0.2 7,-0.2 0.823 96.2 65.8 -64.1 -26.0 -10.0 15.6 -7.8 80 82 A V G X4 S+ 0 0 11 -3,-1.5 3,-1.8 1,-0.3 -1,-0.2 0.702 82.4 73.8 -72.6 -17.9 -10.9 17.2 -4.5 81 83 A V G << S+ 0 0 32 -3,-1.1 3,-0.3 -4,-0.6 -1,-0.3 0.878 98.6 49.2 -59.8 -32.9 -7.4 16.6 -3.1 82 84 A N G <> S+ 0 0 23 -3,-1.3 4,-2.7 -4,-0.4 -1,-0.3 -0.010 76.7 134.3 -92.9 28.1 -6.4 19.4 -5.5 83 85 A N H <> S+ 0 0 15 -3,-1.8 4,-2.6 1,-0.2 -1,-0.2 0.875 70.0 45.7 -48.7 -50.3 -9.2 21.6 -4.1 84 86 A M H > S+ 0 0 47 -3,-0.3 4,-3.0 1,-0.2 -1,-0.2 0.915 112.8 51.1 -65.6 -41.0 -7.1 24.8 -3.7 85 87 A G H > S+ 0 0 17 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.907 111.3 48.6 -54.3 -45.1 -5.6 24.3 -7.1 86 88 A N H X S+ 0 0 45 -4,-2.7 4,-1.6 2,-0.2 -2,-0.2 0.895 110.8 50.3 -63.9 -43.4 -9.1 24.0 -8.5 87 89 A I H <>S+ 0 0 0 -4,-2.6 5,-2.2 -5,-0.2 6,-0.5 0.945 112.9 46.7 -58.2 -48.3 -10.2 27.1 -6.7 88 90 A A H ><5S+ 0 0 45 -4,-3.0 3,-1.9 1,-0.2 -2,-0.2 0.934 110.5 51.5 -61.4 -46.2 -7.2 29.0 -8.1 89 91 A D H 3<5S+ 0 0 136 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.805 106.6 55.6 -62.0 -30.7 -7.7 27.8 -11.6 90 92 A A T 3<5S- 0 0 18 -4,-1.6 -1,-0.3 -3,-0.2 -2,-0.2 0.477 116.1-116.2 -78.2 -5.2 -11.4 28.9 -11.4 91 93 A G T < 5S+ 0 0 46 -3,-1.9 4,-0.2 -4,-0.3 -3,-0.2 0.666 86.8 113.4 76.8 20.5 -10.2 32.5 -10.5 92 94 A L >< + 0 0 0 -5,-2.2 4,-2.6 -6,-0.2 5,-0.3 0.428 37.3 97.8-103.3 -3.8 -11.8 32.2 -7.1 93 95 A R H > S+ 0 0 126 -6,-0.5 4,-2.8 1,-0.2 5,-0.2 0.916 84.3 46.6 -59.6 -48.2 -8.8 32.2 -4.8 94 96 A K H > S+ 0 0 131 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.923 115.3 46.1 -61.5 -43.2 -8.9 35.9 -3.8 95 97 A A H > S+ 0 0 24 -4,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.901 114.3 47.3 -68.6 -41.0 -12.6 35.9 -3.1 96 98 A V H X S+ 0 0 2 -4,-2.6 4,-1.1 2,-0.2 3,-0.2 0.970 113.2 48.2 -64.5 -50.1 -12.5 32.7 -1.0 97 99 A M H >< S+ 0 0 65 -4,-2.8 3,-0.5 -5,-0.3 -2,-0.2 0.889 111.5 51.3 -57.5 -38.5 -9.5 33.9 1.0 98 100 A K H >< S+ 0 0 143 -4,-2.3 3,-1.0 -5,-0.2 -1,-0.2 0.864 106.1 53.9 -67.2 -38.7 -11.2 37.2 1.6 99 101 A A H 3< S+ 0 0 26 -4,-2.0 -1,-0.2 1,-0.2 101,-0.2 0.722 107.2 51.9 -67.5 -22.6 -14.4 35.6 2.9 100 102 A I T << S+ 0 0 10 -4,-1.1 248,-0.3 -3,-0.5 -1,-0.2 0.171 81.6 108.1-110.5 19.7 -12.6 33.5 5.5 101 103 A T S X S- 0 0 51 -3,-1.0 3,-0.7 246,-0.1 244,-0.0 -0.565 77.0-122.3 -82.1 157.4 -10.6 36.2 7.3 102 104 A P T 3 S+ 0 0 20 0, 0.0 6,-0.4 0, 0.0 5,-0.1 0.380 93.8 91.4 -78.4 10.9 -11.6 37.2 10.8 103 105 A K T 3 + 0 0 79 -5,-0.2 3,-0.1 4,-0.1 -4,-0.1 0.603 48.1 117.6 -87.9 -17.9 -12.0 40.8 9.5 104 106 A A S X S- 0 0 54 -3,-0.7 3,-2.1 -6,-0.1 4,-0.5 -0.244 80.6 -92.8 -52.3 134.1 -15.7 40.9 8.5 105 107 A P T 3 S+ 0 0 136 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.251 109.5 10.6 -49.1 131.2 -17.6 43.5 10.5 106 108 A G T 3> S+ 0 0 51 -3,-0.1 4,-2.3 1,-0.0 5,-0.2 0.244 95.8 110.2 86.0 -11.8 -19.2 41.8 13.6 107 109 A L H <> S+ 0 0 8 -3,-2.1 4,-2.4 2,-0.2 5,-0.2 0.948 78.9 43.6 -67.2 -50.5 -17.4 38.5 13.2 108 110 A E H > S+ 0 0 69 -4,-0.5 4,-2.3 -6,-0.4 -1,-0.2 0.898 114.6 51.3 -61.8 -38.5 -15.1 38.8 16.3 109 111 A Q H > S+ 0 0 100 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.893 108.6 52.2 -64.1 -37.9 -18.1 40.1 18.4 110 112 A F H X S+ 0 0 48 -4,-2.3 4,-2.6 2,-0.2 -2,-0.2 0.916 109.7 49.1 -61.5 -44.4 -20.1 37.1 17.2 111 113 A L H X S+ 0 0 1 -4,-2.4 4,-2.8 2,-0.2 5,-0.2 0.906 113.2 46.0 -59.5 -47.6 -17.3 34.8 18.3 112 114 A R H X S+ 0 0 75 -4,-2.3 4,-2.7 2,-0.2 -2,-0.2 0.924 114.0 48.3 -64.5 -47.2 -17.0 36.4 21.7 113 115 A D H X S+ 0 0 84 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133 135 A N T 345S+ 0 0 58 1,-0.2 -2,-0.2 255,-0.2 256,-0.1 0.779 133.0 34.5 -66.9 -26.1 -18.4 18.7 22.8 134 136 A D T 3<5S+ 0 0 86 -4,-2.1 -1,-0.2 3,-0.1 -3,-0.2 0.236 134.1 11.5-116.7 10.3 -19.9 21.6 24.7 135 137 A F T <>5S+ 0 0 0 -3,-0.8 4,-2.4 -4,-0.2 5,-0.2 0.287 121.5 38.6-142.1 -71.3 -17.4 24.4 24.0 136 138 A A H > S+ 0 0 37 0, 0.0 4,-2.8 0, 0.0 -1,-0.2 0.873 112.4 50.8 -55.2 -37.4 -19.8 24.2 19.1 139 141 A L H X S+ 0 0 0 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.934 112.1 46.9 -65.7 -45.4 -17.7 27.4 18.9 140 142 A A H X S+ 0 0 0 -4,-2.4 4,-2.2 -5,-0.2 -1,-0.2 0.912 113.8 48.1 -57.5 -46.3 -16.0 26.1 15.8 141 143 A T H X S+ 0 0 14 -4,-3.0 4,-2.3 2,-0.2 -2,-0.2 0.943 112.5 47.4 -65.8 -47.4 -19.3 25.1 14.2 142 144 A A H X S+ 0 0 7 -4,-2.8 4,-2.3 1,-0.2 -1,-0.2 0.915 111.4 52.5 -57.5 -45.4 -21.0 28.4 15.0 143 145 A L H X S+ 0 0 0 -4,-2.4 4,-2.9 1,-0.2 -1,-0.2 0.930 110.7 46.5 -56.7 -47.9 -18.0 30.3 13.6 144 146 A H H X S+ 0 0 9 -4,-2.2 4,-2.3 2,-0.2 6,-0.3 0.838 108.6 53.6 -73.0 -30.7 -18.1 28.4 10.3 145 147 A C H X>S+ 0 0 0 -4,-2.3 5,-1.9 2,-0.2 4,-1.5 0.941 113.2 45.6 -62.6 -45.2 -21.8 28.8 9.8 146 148 A K H <5S+ 0 0 59 -4,-2.3 3,-0.3 2,-0.2 -2,-0.2 0.937 113.5 48.4 -60.7 -48.0 -21.3 32.5 10.2 147 149 A V H <5S+ 0 0 10 -4,-2.9 53,-2.6 1,-0.2 -1,-0.2 0.892 116.1 43.9 -61.0 -40.3 -18.3 32.6 7.9 148 150 A L H <5S- 0 0 1 -4,-2.3 53,-2.1 51,-0.3 54,-0.5 0.711 108.6-123.8 -78.6 -21.0 -20.2 30.6 5.2 149 151 A G T <5 + 0 0 10 -4,-1.5 49,-0.3 1,-0.3 -3,-0.2 0.649 65.9 133.8 84.8 19.8 -23.4 32.6 5.6 150 152 A I < - 0 0 8 -5,-1.9 -1,-0.3 -6,-0.3 -2,-0.1 -0.652 65.4 -82.7-104.7 155.3 -25.5 29.5 6.4 151 153 A P > - 0 0 48 0, 0.0 3,-1.6 0, 0.0 4,-0.4 -0.263 28.3-132.7 -58.5 139.6 -28.0 29.1 9.1 152 154 A Q G > S+ 0 0 83 1,-0.3 3,-1.6 2,-0.2 -7,-0.1 0.859 106.2 64.3 -56.6 -34.9 -26.7 28.2 12.6 153 155 A E G 3 S+ 0 0 172 1,-0.3 4,-0.4 2,-0.2 -1,-0.3 0.696 96.7 57.2 -66.7 -17.7 -29.4 25.5 12.8 154 156 A D G <> S+ 0 0 34 -3,-1.6 4,-1.5 1,-0.2 -1,-0.3 0.579 86.4 83.2 -84.2 -13.0 -27.7 23.6 9.9 155 157 A G H <> S+ 0 0 0 -3,-1.6 4,-3.0 -4,-0.4 5,-0.2 0.918 82.9 55.4 -59.9 -51.7 -24.3 23.4 11.7 156 158 A P H > S+ 0 0 84 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.903 107.7 48.2 -51.1 -48.0 -25.0 20.3 13.8 157 159 A K H > S+ 0 0 76 -4,-0.4 4,-0.6 1,-0.2 -2,-0.2 0.918 115.0 45.1 -62.8 -42.7 -26.0 18.1 10.8 158 160 A L H >< S+ 0 0 5 -4,-1.5 3,-1.1 1,-0.2 4,-0.4 0.907 111.5 55.1 -63.1 -42.3 -22.8 19.2 8.8 159 161 A F H >< S+ 0 0 51 -4,-3.0 3,-1.8 1,-0.2 4,-0.4 0.869 97.1 63.3 -58.5 -39.8 -20.8 18.7 12.0 160 162 A R H 3< S+ 0 0 64 -4,-2.0 3,-0.4 1,-0.3 -1,-0.2 0.716 93.3 63.6 -66.0 -19.6 -21.9 15.1 12.5 161 163 A S T XX S+ 0 0 4 -3,-1.1 4,-2.9 -4,-0.6 3,-1.4 0.751 87.6 76.0 -64.5 -24.4 -20.3 14.1 9.1 162 164 A L H <> S+ 0 0 7 -3,-1.8 4,-1.9 -4,-0.4 -1,-0.2 0.770 77.3 65.2 -74.3 -27.5 -16.8 15.0 10.5 163 165 A S H 34 S+ 0 0 52 -3,-0.4 -1,-0.3 -4,-0.4 -2,-0.1 0.670 120.9 27.1 -66.0 -15.8 -16.1 12.0 12.8 164 166 A I H X4 S+ 0 0 40 -3,-1.4 3,-2.0 -4,-0.2 -2,-0.2 0.707 114.7 61.3-107.5 -43.9 -16.1 9.9 9.6 165 167 A A H 3< S+ 0 0 25 -4,-2.9 -3,-0.2 1,-0.3 -2,-0.2 0.821 110.2 43.0 -57.6 -33.4 -15.1 12.5 6.9 166 168 A F T 3< S+ 0 0 37 -4,-1.9 217,-3.2 -5,-0.2 218,-0.3 0.114 84.8 133.0-105.4 24.4 -11.7 13.1 8.7 167 169 A M B < -H 382 0C 64 -3,-2.0 2,-0.6 215,-0.3 215,-0.3 -0.361 52.4-142.6 -62.5 151.0 -11.0 9.4 9.4 168 170 A S + 0 0 4 213,-2.4 2,-0.3 212,-0.1 -94,-0.1 -0.875 39.8 169.8-118.1 89.6 -7.5 8.2 8.6 169 171 A S - 0 0 29 -2,-0.6 -96,-3.1 -96,-0.4 -133,-0.1 -0.754 47.4-137.9-112.6 148.7 -8.4 4.7 7.3 170 172 A A S S+ 0 0 35 -2,-0.3 -1,-0.1 -98,-0.2 -100,-0.1 0.760 93.7 35.9 -69.6 -26.0 -6.6 1.9 5.6 171 173 A D S S- 0 0 108 -98,-0.1 -98,-0.2 1,-0.1 -2,-0.1 -0.892 99.9 -81.3-131.0 154.1 -9.6 1.4 3.4 172 174 A P - 0 0 102 0, 0.0 -97,-0.1 0, 0.0 -1,-0.1 -0.206 43.8-133.2 -52.8 150.7 -12.3 3.4 1.7 173 175 A I >> - 0 0 28 -99,-0.4 4,-1.2 1,-0.2 3,-1.1 -0.905 9.6-158.7-117.8 105.0 -15.1 4.3 4.0 174 176 A P H >> S+ 0 0 104 0, 0.0 4,-1.9 0, 0.0 3,-0.5 0.906 93.6 53.8 -50.4 -44.0 -18.7 3.8 2.7 175 177 A A H 3> S+ 0 0 34 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.810 99.7 62.9 -62.0 -29.0 -20.2 6.3 5.2 176 178 A A H <> S+ 0 0 5 -3,-1.1 4,-2.5 1,-0.2 -1,-0.2 0.914 105.5 45.5 -64.6 -37.7 -17.8 9.0 4.0 177 179 A K H < S+ 0 0 5 -4,-2.2 3,-1.0 1,-0.2 6,-0.3 0.900 103.6 54.0 -58.9 -41.4 -27.5 26.8 -0.5 191 193 A L H 3< S+ 0 0 7 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.782 113.5 43.0 -65.2 -29.7 -26.2 28.2 -3.7 192 194 A E H 3< S+ 0 0 87 -4,-1.0 -1,-0.3 -3,-0.3 -2,-0.2 0.433 91.9 103.1 -92.0 -5.4 -29.7 28.2 -5.1 193 195 A N X< - 0 0 49 -3,-1.0 3,-1.9 -4,-0.6 12,-0.1 -0.730 59.6-156.7 -85.1 113.4 -31.2 29.6 -1.9 194 196 A P T 3 S+ 0 0 109 0, 0.0 -1,-0.1 0, 0.0 -4,-0.0 0.715 89.1 67.0 -67.2 -17.8 -32.1 33.3 -2.2 195 197 A N T 3 S+ 0 0 134 1,-0.1 2,-1.1 2,-0.1 3,-0.2 0.681 81.9 85.4 -68.6 -19.9 -31.9 33.8 1.6 196 198 A I < + 0 0 11 -3,-1.9 -1,-0.1 -6,-0.3 -46,-0.1 -0.735 45.0 132.3 -94.5 98.9 -28.1 33.1 1.5 197 199 A T + 0 0 80 -2,-1.1 2,-0.2 -48,-0.2 -1,-0.2 0.397 51.6 67.8-124.6 -6.6 -26.5 36.4 0.7 198 200 A T S > S+ 0 0 86 -49,-0.3 4,-1.8 -3,-0.2 3,-0.1 -0.666 82.5 14.5-116.6 171.0 -23.7 36.8 3.3 199 201 A G H > S- 0 0 31 -2,-0.2 4,-2.2 2,-0.2 -51,-0.3 -0.015 110.1 -37.6 64.1-163.9 -20.4 35.0 3.9 200 202 A L H > S+ 0 0 1 -53,-2.6 4,-3.0 -101,-0.2 5,-0.2 0.904 139.7 47.7 -63.7 -45.1 -18.5 32.7 1.7 201 203 A M H > S+ 0 0 0 -53,-2.1 4,-2.2 1,-0.2 -1,-0.2 0.865 110.4 53.0 -69.6 -33.5 -21.6 31.0 0.3 202 204 A G H X S+ 0 0 1 -4,-1.8 4,-1.5 -54,-0.5 -1,-0.2 0.914 112.6 44.7 -61.2 -42.9 -23.3 34.3 -0.4 203 205 A E H X S+ 0 0 61 -4,-2.2 4,-2.8 2,-0.2 3,-0.2 0.946 113.9 48.4 -69.4 -45.6 -20.3 35.5 -2.3 204 206 A L H X S+ 0 0 1 -4,-3.0 4,-2.6 1,-0.2 -1,-0.2 0.882 107.8 57.2 -59.6 -37.4 -19.9 32.2 -4.3 205 207 A S H X S+ 0 0 21 -4,-2.2 4,-0.6 -5,-0.2 -1,-0.2 0.887 110.8 42.4 -60.5 -41.9 -23.6 32.3 -5.0 206 208 A R H >< S+ 0 0 115 -4,-1.5 3,-1.2 -3,-0.2 4,-0.3 0.929 113.6 50.4 -70.4 -46.1 -23.2 35.7 -6.6 207 209 A L H >< S+ 0 0 20 -4,-2.8 3,-1.8 1,-0.3 6,-0.3 0.891 101.6 64.3 -62.8 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